Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF13 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2898,2.2367,1.1764;-1.8912,2.9378,1.697;-2.107,2.4424,.255;1.9857,1.302,.1004;-2.8907,-.5718,2.4577;-.4156,-2.2251,-.5882;-1.9437,-1.2894,-.6637;-2.7348,-1.5922,-1.1176;1.0598,1.3641,.5741;.9134,.5226,1.1736;-2.2027,-1.0446,.2573;.3597,1.3275,-.1534;-2.2204,-.3396,1.8091;-2.2856,.6356,1.6596;3.1191,1.0768,-.7767;3.9949,.9042,-.4236;.5217,-2.4344,-.4034;.5984,-3.3912,-.361;.6025,-.7137,1.8762;-.3347,-.6927,2.1349;.6943,-1.4583,1.2564;1.8919,-.7892,-2.2189;1.5071,-1.4775,-1.6475;2.238,-1.229,-2.9981;-.6912,1.1034,-1.3175;-1.1714,.2565,-1.2263;-.2368,1.0666,-2.1655;2.8648,.3454,-1.3855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228786/Gau-20708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228786/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 18 21 23 20 21 23 24 28 26 27 0.9599 0.9617 1.6724 1.0418 1.4508 0.9611 1.7934 0.978 0.9611 0.9875 1.8173 1.0436 1.0104 1.4556 1.7046 1.5841 0.9887 1.9459 0.96 0.985 0.9608 1.9333 1.8532 0.9725 0.9731 0.9739 0.9594 1.7113 0.9778 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 13 17 23 23 24 12 12 26 15 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 21 22 22 22 25 25 25 28 3 14 14 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 18 21 23 21 23 23 20 21 21 19 19 24 28 28 26 27 27 22 106.5233 122.7884 118.7633 159.4266 123.8399 108.2726 95.4403 107.617 118.1434 100.9102 109.7414 106.6367 106.6859 162.611 121.4402 107.1189 121.2647 105.7194 93.8581 105.5571 121.222 106.6915 109.2338 107.334 98.03 105.8012 117.2385 120.0969 105.5549 108.4128 108.8032 106.0723 153.2896 157.624 107.168 114.0436 119.636 112.3192 109.8478 106.3135 160.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 1 17 7 9 9 9 1 17 7 4 10 12 14 23 26 4 10 12 14 23 26 15 19 25 13 22 25 15 19 25 13 22 25 6 1 1 4 1 1 6 1 1 4 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.3056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3918 183.689 174.0817 165.6937 171.5534 172.7275 173.1323 185.288 186.7014 180.0794 169.8522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 2 3 3 3 6 6 8 8 11 11 10 10 12 12 17 17 17 7 7 7 6 8 26 4 4 12 12 4 4 10 10 7 7 7 5 11 14 4 16 6 18 23 6 6 18 18 21 21 10 21 10 20 23 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 7 7 7 17 17 17 11 11 11 19 19 19 19 25 25 25 25 13 13 13 20 20 20 28 28 21 21 21 22 22 22 22 22 22 20 20 21 21 28 28 5 11 20 5 11 20 12 27 12 27 12 27 16 28 16 28 8 11 26 18 21 23 13 13 13 20 21 20 21 26 27 26 27 5 14 20 19 19 19 22 22 19 19 19 24 28 24 28 24 28 13 13 17 17 15 15 81.355 -148.1317 -51.3949 -143.0908 -12.5774 84.1594 -55.9428 63.2352 169.1114 -71.7106 53.1022 172.2802 -56.6433 67.6734 -168.655 -44.3383 172.4517 -60.3119 43.0835 157.7588 35.8715 -72.8746 66.5507 -157.3822 -32.9655 -167.932 -54.5805 -54.5332 58.8183 111.7661 -4.8277 -3.654 -120.2478 -176.5773 61.3846 -45.9668 174.9864 44.2515 -63.2447 14.0085 146.6779 -45.7528 -160.0231 63.1959 -102.8187 117.209 19.2361 -120.7361 155.8457 15.8734 43.3464 -73.3615 -42.7598 73.6853 -67.5356 163.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 628.1764822120 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00094 0.00129 0.00198 0.00244 0.00364 0.00429 0.00518 0.00639 0.00776 0.00890 0.01105 0.01297 0.01731 0.01945 0.02101 0.02215 0.02583 0.02682 0.02823 0.02985 0.03496 0.03827 0.04134 0.04541 0.04697 0.04818 0.05105 0.05204 0.05332 0.05596 0.06121 0.06328 0.06712 0.06935 0.07071 0.07599 0.07723 0.08211 0.08241 0.08588 0.08917 0.09328 0.09757 0.10186 0.11151 0.11828 0.12062 0.12780 0.12839 0.13512 0.14503 0.14981 0.15668 0.15952 0.16427 0.16926 0.18625 0.33503 0.37948 0.39487 0.44126 0.46786 0.48530 0.48813 0.49974 0.50427 0.50955 0.52127 0.53074 0.54650 0.55111 0.55256 0.55305 0.55359 0.55589 0.55758 0.59760 -5.82389919e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.81752 1.83253 3.21184 1.97174 2.73895 1.82133 3.51237 1.85064 1.82298 1.86616 3.47445 1.97890 1.87600 2.75104 3.32767 3.21726 1.86820 3.54401 1.81867 1.86679 1.82223 3.55567 3.52284 1.84611 1.84508 1.84147 1.81719 3.19409 1.85666 1.82243 1.89479 2.34401 2.03919 2.77513 2.07138 1.82515 1.86995 1.86488 2.01526 1.78577 1.92598 1.91520 1.86952 2.81393 2.17037 1.87829 2.11898 1.81496 1.60237 1.83322 2.14706 1.95362 1.90948 1.86951 1.70970 1.99173 2.07189 2.03478 1.76434 1.97559 1.94760 1.85021 2.75716 2.76770 1.88706 2.14482 2.23356 1.94506 2.08526 1.87612 2.86083 3.03469 3.12174 3.02138 2.87283 2.90389 2.89468 3.08631 3.05093 3.34742 3.34336 3.08684 2.94759 0.52798 2.85587 -1.81375 -2.77938 -0.45149 1.16207 -0.61640 1.75454 -3.03659 -0.66566 1.25825 -2.65400 -1.53316 0.79595 2.73341 -1.22066 -2.95192 -0.87635 1.01052 2.36293 0.20907 -1.64070 1.23540 -2.83739 -0.71274 -2.86417 -0.80429 -0.80805 1.25183 1.57515 -0.62936 -0.47313 -2.67765 -2.92987 1.20241 -0.64735 2.78261 0.46297 -1.36974 0.26802 2.70930 -0.53354 -2.53270 1.50160 -1.74468 1.52976 0.49227 -2.51647 2.76339 -0.24534 0.96948 -1.17103 -0.90896 1.24921 -0.64414 2.72336 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00012 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00011 0.00002 0.00000 -0.00012 -0.00006 -0.00014 -0.00002 0.00037 0.00000 -0.00002 -0.00000 0.00027 0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00013 -0.00001 -0.00001 0.00007 -0.00010 -0.00006 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00008 0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00013 0.00002 -0.00016 -0.00018 0.00008 -0.00006 -0.00002 0.00005 0.00010 0.00007 -0.00013 -0.00004 0.00009 0.00007 0.00003 -0.00015 -0.00026 -0.00002 0.00017 0.00019 -0.00015 0.00004 0.00002 -0.00004 0.00011 -0.00004 0.00003 0.00013 0.00020 0.00006 0.00003 0.00006 0.00001 0.00009 -0.00035 0.00010 0.00079 0.00083 0.00086 -0.00019 -0.00015 -0.00013 0.00019 0.00014 0.00014 0.00009 0.00018 0.00013 -0.00017 -0.00036 -0.00030 -0.00048 0.00027 0.00025 0.00021 -0.00020 -0.00030 -0.00032 0.00030 0.00030 0.00028 0.00004 0.00020 0.00016 0.00032 -0.00007 0.00003 -0.00019 -0.00009 -0.00022 -0.00038 -0.00023 -0.00030 -0.00030 -0.00042 -0.00062 -0.00087 -0.00009 -0.00014 0.00002 0.00073 -0.00077 0.00076 -0.00074 0.00065 -0.00085 0.00023 0.00006 0.00015 0.00033 0.00178 -0.00032 -0.00000 -0.00001 0.00017 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3.08634 2.94754 0.52931 2.85716 -1.81238 -2.77975 -0.45190 1.16174 -0.61621 1.75464 -3.03647 -0.66562 1.25839 -2.65395 -1.53320 0.79577 2.73329 -1.22093 -2.95186 -0.87636 1.01049 2.36316 0.20904 -1.64089 1.23571 -2.83714 -0.71248 -2.86405 -0.80415 -0.80785 1.25205 1.57506 -0.62938 -0.47331 -2.67775 -2.93025 1.20201 -0.64755 2.78247 0.46268 -1.37008 0.26750 2.70857 -0.53387 -2.53320 1.50123 -1.74339 1.52944 0.49335 -2.51701 2.76455 -0.24581 0.96967 -1.17093 -0.90860 1.24967 -0.64285 2.72244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000811 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.912366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 18 21 23 20 21 23 24 28 26 27 0.9618 0.9697 1.6996 1.0434 1.4494 0.9638 1.8587 0.9793 0.9647 0.9875 1.8386 1.0472 0.9927 1.4558 1.7609 1.7025 0.9886 1.8754 0.9624 0.9879 0.9643 1.8816 1.8642 0.9769 0.9764 0.9745 0.9616 1.6902 0.9825 0.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 13 17 23 23 24 12 12 26 15 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 21 22 22 22 25 25 25 28 3 14 14 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 18 21 23 21 23 23 20 21 21 19 19 24 28 28 26 27 27 22 108.5637 134.302 116.8368 159.0031 118.6813 104.5735 107.1401 106.8495 115.4656 102.317 110.3506 109.7328 107.1156 161.2265 124.3533 107.6178 121.4084 103.9897 91.8093 105.036 123.0172 111.9343 109.4053 107.1152 97.9588 114.1175 118.7104 116.5844 101.0891 113.193 111.5895 106.0094 157.9734 158.5778 108.1204 122.8892 127.9735 111.4435 119.4767 107.4936 163.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 7 9 9 9 1 17 4 10 12 14 23 26 4 10 12 14 23 15 19 25 13 22 25 15 19 25 13 22 6 1 1 4 1 1 6 1 1 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.8748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8625 173.1126 164.601 166.3807 165.8527 176.8326 174.8053 191.793 191.5606 176.8629 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 2 3 3 3 6 6 8 8 11 11 10 10 12 12 17 17 17 7 7 7 6 8 26 4 4 12 12 4 4 10 10 7 7 7 5 11 14 4 16 6 18 23 6 6 18 18 21 21 10 21 10 20 23 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 22 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 7 7 7 17 17 17 11 11 11 19 19 19 19 25 25 25 25 13 13 13 20 20 20 28 28 21 21 21 22 22 22 22 22 22 20 20 21 21 28 5 11 20 5 11 20 12 27 12 27 12 27 16 28 16 28 8 11 26 18 21 23 13 13 13 20 21 20 21 26 27 26 27 5 14 20 19 19 19 22 22 19 19 19 24 28 24 28 24 28 13 13 17 17 15 30.2511 163.6294 -103.9204 -159.2469 -25.8686 66.5816 -35.3168 100.5276 -173.9841 -38.1397 72.0925 -152.0631 -87.8438 45.6046 156.6127 -69.939 -169.1325 -50.211 57.8988 135.3861 11.9791 -94.005 70.7831 -162.5704 -40.8369 -164.105 -46.0823 -46.298 71.7247 90.2497 -36.0597 -27.1085 -153.4179 -167.8694 68.8931 -37.0902 159.4315 26.5261 -78.4804 15.3562 155.2315 -30.5696 -145.1132 86.0353 -99.9629 87.6491 28.2049 -144.1831 158.3308 -14.0572 55.5472 -67.095 -52.0795 71.5743 -36.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0269540205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.365937 3.782418 3.315336 3.826839 3.810163 2.333320 4.703426 4.310381 4.474626 5.386103 4.920912 5.806817 4.753563 4.772566 4.854943 4.864552 4.822862 5.538374 0.964391 1.570034 0.000000 6.472327 7.132336 5.889733 2.036240 7.164936 4.267733 5.231329 6.021975 2.966933 3.249549 5.660790 3.285622 6.281182 6.405877 0.987863 1.591801 3.843462 4.613138 4.044436 4.889395 3.799594 1.690241 2.365432 2.404532 4.390489 4.521442 4.591935 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.37112362e-02 1.28793203e+00 -3.99167241e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000194267 -0.002917130 0.000646545 0.000732687 0.003344488 0.002319249 0.000791411 0.000750456 -0.004421279 -0.002223632 0.000207292 0.001375772 -0.002087517 -0.000924709 0.002184431 -0.003087095 -0.000217420 -0.000667363 0.003157042 0.001094599 -0.000681112 -0.002471624 -0.001205178 -0.001507678 0.000266793 0.001787535 0.000616576 0.000325853 0.001359721 -0.001169287 -0.001357795 -0.000291974 0.001379274 0.001124627 0.000002491 0.001038512 0.003256374 -0.000976117 -0.000366459 -0.001092136 0.001082076 0.000562104 0.000088454 0.000989411 -0.000145984 0.003350847 0.000266906 0.000146115 0.002896136 0.003681213 0.001032700 0.000494483 -0.003417555 0.000040528 0.000736117 0.000498982 0.001011907 -0.002757585 -0.000730208 0.000807711 0.000202242 -0.002474140 -0.001428922 -0.000221186 0.003877441 0.001210635 -0.001616129 -0.003262107 0.001676093 0.000978478 -0.001731066 -0.003500964 -0.001158650 0.002456446 0.002455573 -0.001450918 -0.002412948 -0.000747973 0.000795186 0.000057695 -0.002991486 0.000521803 -0.000896200 -0.000875219 0.004421279 0.001795762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662480615321 -688.662481330041 -0.000000714719 -688.662481324784 0.000000005257 -688.662481342423 -0.000000017639 -688.662481342741 -0.000000000318 -688.662481342783 -0.000000000042 -688.662481343 6 6.864503065900e+02 -2.845191164336e+03 8.552462726251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12232S Tue Aug 1 12:18:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.559094 0.286778 0.302720 0.524602 0.332221 0.359532 -0.699532 0.340040 -0.665021 0.478754 0.372344 0.406676 -0.750482 0.425482 -0.661365 0.315733 -0.678106 0.328068 -0.592523 0.348618 0.328849 -0.669215 0.354462 0.331381 -0.628476 0.354780 0.311879 0.400895 1.00000 -19.30747 -19.29268 -19.29094 -19.28306 -19.27794 -19.26541 -19.26507 -19.26417 -19.25414 -1.21515 -1.18609 -1.17718 -1.16978 -1.16586 -1.15781 -1.15119 -1.14736 -1.13865 -0.72077 -0.71188 -0.71052 -0.69969 -0.69736 -0.68996 -0.68501 -0.67867 -0.67588 -0.67116 -0.58654 -0.58353 -0.56363 -0.55948 -0.55102 -0.53591 -0.53353 -0.51731 -0.50955 -0.49172 -0.48682 -0.47840 -0.47667 -0.46573 -0.46273 -0.45718 -0.44843 -0.14090 -0.10533 -0.09896 -0.08941 -0.07427 -0.06437 -0.05761 -0.03744 -0.02180 -0.01872 -0.00939 -0.00254 0.00153 0.00516 0.01272 0.01586 0.01956 0.02808 0.02895 0.04486 0.04737 0.05957 0.06218 0.07225 0.07352 0.07843 0.08753 0.09035 0.09584 0.10470 0.11161 0.11746 0.11975 0.12242 0.12573 0.13571 0.13766 0.14279 0.14764 0.15193 0.15800 0.16599 0.17513 0.18860 0.19796 0.21461 0.22113 0.22988 0.23497 0.24986 0.28272 0.30641 0.31445 0.32256 0.33626 0.37482 0.38774 0.39306 0.40136 0.40581 0.40917 0.41267 0.43096 0.43626 0.44223 0.44717 0.45677 0.46961 0.48311 0.48677 0.49978 0.51586 0.52588 0.53910 0.75593 0.77359 0.79182 0.79648 0.82317 0.83495 0.85330 0.85539 0.86652 0.86942 0.87004 0.88599 0.89756 0.90530 0.91263 0.91532 0.92283 0.92883 0.93502 0.93841 0.94358 0.95037 0.95893 0.96836 0.98299 1.00193 1.00935 1.06238 1.08078 1.10697 1.12001 1.12592 1.14390 1.14812 1.16665 1.17629 1.17896 1.18930 1.19741 1.21083 1.23985 1.24434 1.25808 1.26290 1.28196 1.29817 1.32029 1.33692 1.34487 1.35531 1.37373 1.39173 1.40198 1.41372 1.42757 1.43909 1.44824 1.46786 1.47811 1.48460 1.51432 1.52465 1.56219 1.57090 1.57920 1.59677 1.63650 1.64982 1.66378 1.68293 1.71000 1.74511 1.78326 1.86862 1.88142 1.88512 1.88908 1.90247 1.91204 1.91695 2.01594 2.04995 2.06534 2.10438 2.10947 2.12046 2.16415 2.17128 2.19338 2.20851 2.21567 2.24763 2.26324 2.32708 2.33135 2.36419 2.38157 2.39343 2.40651 2.41638 2.47862 2.49380 2.50990 2.52994 2.55577 2.58926 2.61291 2.61729 2.64839 2.69251 2.70016 2.72498 2.91706 2.93324 2.93663 2.94916 2.95261 2.96031 2.98516 2.98619 3.00717 3.01527 3.02092 3.02598 3.03065 3.03894 3.08221 3.10293 3.13268 3.13890 3.14903 3.15289 3.16926 3.18368 3.19181 3.19275 3.22052 3.22971 3.48358 3.53955 3.55732 3.56467 3.57205 3.57648 3.59926 3.61331 3.61893 3.69499 3.72102 3.74730 3.75602 3.75813 3.76915 3.77267 3.78329 3.79049 3.81110 4.80536 4.81640 4.83283 4.85099 4.86829 4.87841 4.89116 4.91523 4.98038 5.17575 5.21382 5.24981 5.25877 5.27709 5.30286 5.32831 5.33346 5.49431 5.49672 5.51801 5.51897 5.52922 5.54209 5.54412 5.56733 5.61174 5.71821 49.72318 49.73863 49.74688 49.75223 49.76002 49.77526 49.78973 49.79182 49.81013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667512 0.340669 0.349703 0.525751 0.341682 0.354374 -0.664196 0.325032 -0.636413 0.487531 0.357782 0.412793 -0.729925 0.411427 -0.697052 0.321188 -0.671496 0.317579 -0.630218 0.358567 0.338838 -0.700752 0.386716 0.327830 -0.679931 0.350396 0.329798 0.439836 1.00000 4.65798933e-01 9.92970150e-01 -1.03685798e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1839 2.5239 -2.6354 3.8363 -15.1241 -29.8043 -47.8861 -1.4197 -0.8268 -0.4120 15.8141 1.1339 -16.9480 -1.4197 -0.8268 -0.4120 -20.6040 36.2356 -38.0799 5.9681 -6.1790 18.8065 12.5247 2.2143 -6.3041 17.5646 -956.1620 -595.2628 -377.1436 -30.4663 92.2577 -63.2535 0.6196 -15.2357 10.8587 -186.2982 -289.2978 -153.5094 -58.3194 -36.2381 28.8304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6624813 7.892E-9 1.035E-5 7.0646061,1.4993195,-8.5639256,-2.2036324,-8.3658236,3.5850423 C01 [X(H19O9)] -1.0923512 -0.6852497 -0.7843688 -0.000007324 0.000010375 -0.000001881 0.000003625 0.000002963 -0.000003242 0.000000896 -0.000001323 0.000001208 -0.000012448 0.000003844 0.000007963 -0.000008428 0.000009038 0.000005025 -0.000017265 0.000008245 -0.000004275 0.000011319 -0.000001870 -0.000011204 0.000002087 -0.000002169 -0.000000761 0.000008357 -0.000007029 0.000003154 0.000003120 0.000011335 -0.000006637 0.000002188 -0.000004365 0.000020790 -0.000014237 0.000004807 -0.000012672 0.000015486 -0.000012992 -0.000012304 0.000003267 -0.000013490 0.000001661 0.000008964 -0.000002569 -0.000000955 -0.000003081 0.000002948 0.000002932 -0.000006733 0.000007246 0.000027211 0.000014085 -0.000000740 -0.000012463 0.000022706 0.000024742 -0.000006066 -0.000010719 -0.000010731 0.000001075 -0.000021437 -0.000019151 0.000010153 0.000003488 0.000011088 0.000019400 0.000000165 -0.000011129 -0.000011392 -0.000001360 0.000002217 -0.000000769 0.000012816 -0.000010711 0.000016404 -0.000005498 0.000012355 -0.000007666 -0.000000643 -0.000000715 -0.000003244 -0.000003397 -0.000012219 -0.000021441 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3941,2.1091,1.3248;-2.6125,2.9505,1.7365;-2.025,2.2825,.445;2.0812,1.2834,-.115;-2.7816,-.8574,2.5623;-.4439,-2.1601,-.7;-1.9431,-1.0626,-.7513;-2.7219,-1.365,-1.2336;1.1991,1.4365,.4209;.9684,.5897,.9921;-2.2119,-.9648,.1939;.4448,1.5786,-.2087;-2.2094,-.4776,1.8861;-2.3871,.4944,1.8552;3.213,.9698,-.9643;4.1263,1.1009,-.6906;.4357,-2.4942,-.4285;.3535,-3.4479,-.3123;.5835,-.6354,1.6779;-.3428,-.6279,1.9883;.6658,-1.4144,1.0951;2.5163,-1.3832,-1.974;1.8399,-1.9027,-1.5026;2.8661,-1.925,-2.6874;-1.008,1.544,-1.0955;-1.3613,.6303,-1.1708;-1.0369,1.9393,-1.9747;3.1216,.0821,-1.3881; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF13 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3941,2.1091,1.3248;-2.6125,2.9505,1.7365;-2.025,2.2825,.445;2.0812,1.2834,-.115;-2.7816,-.8574,2.5623;-.4439,-2.1601,-.7;-1.9431,-1.0626,-.7513;-2.7219,-1.365,-1.2336;1.1991,1.4365,.4209;.9684,.5897,.9921;-2.2119,-.9648,.1939;.4448,1.5786,-.2087;-2.2094,-.4776,1.8861;-2.3871,.4944,1.8552;3.213,.9698,-.9643;4.1263,1.1009,-.6906;.4357,-2.4942,-.4285;.3535,-3.4479,-.3123;.5835,-.6354,1.6779;-.3428,-.6279,1.9883;.6658,-1.4144,1.0951;2.5163,-1.3832,-1.974;1.8399,-1.9027,-1.5026;2.8661,-1.925,-2.6874;-1.008,1.544,-1.0955;-1.3613,.6303,-1.1708;-1.0369,1.9393,-1.9747;3.1216,.0821,-1.3881; Optimization basicity/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 18 21 23 20 21 23 24 28 26 27 0.9618 0.9697 1.6996 1.0434 1.4494 0.9638 1.8587 0.9793 0.9647 0.9875 1.8386 1.0472 0.9927 1.4558 1.7609 1.7025 0.9886 1.8754 0.9624 0.9879 0.9643 1.8816 1.8642 0.9769 0.9764 0.9745 0.9616 1.6902 0.9825 0.9644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 13 17 23 23 24 12 12 26 15 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 21 22 22 22 25 25 25 28 3 14 14 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 18 21 23 21 23 23 20 21 21 19 19 24 28 28 26 27 27 22 108.5637 134.302 116.8368 159.0031 118.6813 104.5735 107.1401 106.8495 115.4656 102.317 110.3506 109.7328 107.1156 161.2265 124.3533 107.6178 121.4084 103.9897 91.8093 105.036 123.0172 111.9343 109.4053 107.1152 97.9588 114.1175 118.7104 116.5844 101.0891 113.193 111.5895 106.0094 157.9734 158.5778 108.1204 122.8892 127.9735 111.4435 119.4767 107.4936 163.9136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 1 17 7 9 9 9 1 17 7 4 10 12 14 23 26 4 10 12 14 23 26 15 19 25 13 22 25 15 19 25 13 22 25 6 1 1 4 1 1 6 1 1 4 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8625 173.1126 164.601 166.3807 165.8527 176.8326 174.8053 191.793 191.5606 176.8629 168.8843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 2 3 3 3 6 6 8 8 11 11 10 10 12 12 17 17 17 7 7 7 6 8 26 4 4 12 12 4 4 10 10 7 7 7 5 11 14 4 16 6 18 23 6 6 18 18 21 21 10 21 10 20 23 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 7 7 7 17 17 17 11 11 11 19 19 19 19 25 25 25 25 13 13 13 20 20 20 28 28 21 21 21 22 22 22 22 22 22 20 20 21 21 28 28 5 11 20 5 11 20 12 27 12 27 12 27 16 28 16 28 8 11 26 18 21 23 13 13 13 20 21 20 21 26 27 26 27 5 14 20 19 19 19 22 22 19 19 19 24 28 24 28 24 28 13 13 17 17 15 15 30.2511 163.6294 -103.9204 -159.2469 -25.8686 66.5816 -35.3168 100.5276 -173.9841 -38.1397 72.0925 -152.0631 -87.8438 45.6046 156.6127 -69.939 -169.1325 -50.211 57.8988 135.3861 11.9791 -94.005 70.7831 -162.5704 -40.8369 -164.105 -46.0823 -46.298 71.7247 90.2497 -36.0597 -27.1085 -153.4179 -167.8694 68.8931 -37.0902 159.4315 26.5261 -78.4804 15.3562 155.2315 -30.5696 -145.1132 86.0353 -99.9629 87.6491 28.2049 -144.1831 158.3308 -14.0572 55.5472 -67.095 -52.0795 71.5743 -36.9064 156.0368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00006 0.00025 0.00042 0.00048 0.00050 0.00054 0.00087 0.00100 0.00136 0.00205 0.00271 0.00336 0.00538 0.00572 0.00592 0.00653 0.00676 0.00689 0.00799 0.00860 0.00924 0.00956 0.01069 0.01111 0.01157 0.01224 0.01259 0.01341 0.01383 0.01464 0.01536 0.01542 0.01596 0.01815 0.01871 0.01989 0.02045 0.02100 0.02162 0.02198 0.02465 0.02534 0.03009 0.03213 0.03769 0.04052 0.04495 0.05112 0.05259 0.05693 0.05896 0.06097 0.06241 0.07277 0.07832 0.09005 0.09140 0.10789 0.28470 0.32109 0.33011 0.41244 0.41602 0.43506 0.44640 0.45407 0.45815 0.46420 0.48285 0.48769 0.50594 0.53076 0.53236 0.53290 0.53481 0.53949 0.54227 0.54250 Angle between quadratic step and forces= 81.90 degrees. 1 2 3 0.00137758 0.00001481 0.00000000 0.00001577 0.00001051 0.00001051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.81752 1.83253 3.21184 1.97174 2.73895 1.82133 3.51237 1.85064 1.82298 1.86616 3.47445 1.97890 1.87600 2.75104 3.32767 3.21726 1.86820 3.54401 1.81867 1.86679 1.82223 3.55567 3.52284 1.84611 1.84508 1.84147 1.81719 3.19409 1.85666 1.82243 1.89479 2.34401 2.03919 2.77513 2.07138 1.82515 1.86995 1.86488 2.01526 1.78577 1.92598 1.91520 1.86952 2.81393 2.17037 1.87829 2.11898 1.81496 1.60237 1.83322 2.14706 1.95362 1.90948 1.86951 1.70970 1.99173 2.07189 2.03478 1.76434 1.97559 1.94760 1.85021 2.75716 2.76770 1.88706 2.14482 2.23356 1.94506 2.08526 1.87612 2.86083 3.03469 3.12174 3.02138 2.87283 2.90389 2.89468 3.08631 3.05093 3.34742 3.34336 3.08684 2.94759 0.52798 2.85587 -1.81375 -2.77938 -0.45149 1.16207 -0.61640 1.75454 -3.03659 -0.66566 1.25825 -2.65400 -1.53316 0.79595 2.73341 -1.22066 -2.95192 -0.87635 1.01052 2.36293 0.20907 -1.64070 1.23540 -2.83739 -0.71274 -2.86417 -0.80429 -0.80805 1.25183 1.57515 -0.62936 -0.47313 -2.67765 -2.92987 1.20241 -0.64735 2.78261 0.46297 -1.36974 0.26802 2.70930 -0.53354 -2.53270 1.50160 -1.74468 1.52976 0.49227 -2.51647 2.76339 -0.24534 0.96948 -1.17103 -0.90896 1.24921 -0.64414 2.72336 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00012 0.00007 -0.00012 0.00002 -0.00088 0.00006 0.00001 0.00007 -0.00003 -0.00009 0.00011 0.00018 -0.00032 -0.00127 0.00003 -0.00035 0.00000 0.00006 -0.00000 -0.00011 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00074 0.00000 0.00001 -0.00018 -0.00097 -0.00095 -0.00011 -0.00005 -0.00050 0.00055 -0.00001 -0.00017 0.00014 0.00002 0.00010 0.00008 0.00018 -0.00052 -0.00025 0.00059 -0.00081 0.00010 0.00099 -0.00041 -0.00021 -0.00002 0.00011 0.00024 0.00027 0.00109 -0.00158 0.00023 0.00023 0.00030 -0.00022 -0.00055 -0.00080 0.00011 0.00071 0.00018 0.00008 0.00018 0.00002 0.00016 0.00006 -0.00030 -0.00070 0.00223 0.00036 0.00039 0.00004 0.00038 -0.00037 0.00119 -0.00135 -0.00129 0.02143 0.01908 0.01920 -0.00412 -0.00647 -0.00635 0.00081 0.00105 0.00043 0.00068 0.00037 0.00061 0.00061 -0.00018 0.00043 -0.00035 0.00030 -0.00013 0.00003 0.00175 0.00038 -0.00008 0.00170 0.00135 0.00122 -0.00051 -0.00037 -0.00021 -0.00008 -0.00008 -0.00063 -0.00040 -0.00095 -0.00209 -0.00055 -0.00151 -0.00105 -0.00082 -0.00011 -0.00239 -0.00323 -0.00230 -0.00303 -0.00188 0.00322 -0.00147 0.00240 -0.00229 0.00280 -0.00190 0.00041 0.00004 0.00244 0.00276 0.00457 -0.00175 0.00002 0.00001 0.00012 0.00007 -0.00012 0.00002 -0.00088 0.00006 0.00001 0.00007 -0.00003 -0.00009 0.00011 0.00018 -0.00032 -0.00127 0.00003 -0.00035 0.00000 0.00006 -0.00000 -0.00011 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00074 0.00000 0.00001 -0.00025 -0.00104 -0.00102 -0.00011 -0.00005 -0.00050 0.00055 -0.00001 -0.00017 0.00014 0.00002 0.00010 0.00008 0.00018 -0.00052 -0.00025 0.00059 -0.00081 0.00010 0.00099 -0.00041 -0.00021 -0.00002 0.00011 0.00024 0.00027 0.00109 -0.00158 0.00024 0.00023 0.00030 -0.00022 -0.00055 -0.00080 0.00011 0.00070 0.00018 0.00008 0.00018 0.00002 0.00017 0.00006 -0.00030 -0.00070 0.00223 0.00036 0.00039 0.00004 0.00038 -0.00037 0.00119 -0.00135 -0.00129 0.02143 0.01908 0.01920 -0.00412 -0.00647 -0.00634 0.00081 0.00105 0.00043 0.00068 0.00037 0.00061 0.00061 -0.00018 0.00043 -0.00036 0.00030 -0.00013 0.00003 0.00175 0.00038 -0.00008 0.00170 0.00135 0.00122 -0.00051 -0.00037 -0.00021 -0.00008 -0.00008 -0.00063 -0.00040 -0.00095 -0.00209 -0.00055 -0.00151 -0.00106 -0.00082 -0.00011 -0.00239 -0.00323 -0.00230 -0.00303 -0.00188 0.00322 -0.00147 0.00240 -0.00229 0.00280 -0.00190 0.00041 0.00004 0.00244 0.00276 0.00457 -0.00175 1.81754 1.83254 3.21196 1.97181 2.73883 1.82135 3.51149 1.85069 1.82298 1.86623 3.47442 1.97881 1.87612 2.75122 3.32735 3.21599 1.86823 3.54366 1.81867 1.86685 1.82222 3.55555 3.52287 1.84613 1.84510 1.84147 1.81718 3.19335 1.85666 1.82245 1.89454 2.34297 2.03817 2.77502 2.07132 1.82465 1.87050 1.86487 2.01508 1.78591 1.92600 1.91530 1.86960 2.81411 2.16986 1.87803 2.11957 1.81415 1.60248 1.83421 2.14665 1.95342 1.90946 1.86962 1.70995 1.99200 2.07298 2.03320 1.76457 1.97582 1.94791 1.84999 2.75661 2.76691 1.88716 2.14552 2.23374 1.94514 2.08544 1.87613 2.86100 3.03474 3.12144 3.02068 2.87506 2.90425 2.89507 3.08635 3.05131 3.34705 3.34455 3.08549 2.94630 0.54941 2.87495 -1.79455 -2.78350 -0.45796 1.15573 -0.61559 1.75559 -3.03616 -0.66499 1.25862 -2.65339 -1.53256 0.79577 2.73383 -1.22102 -2.95162 -0.87648 1.01056 2.36468 0.20946 -1.64078 1.23710 -2.83604 -0.71152 -2.86468 -0.80466 -0.80827 1.25175 1.57507 -0.62999 -0.47354 -2.67860 -2.93196 1.20186 -0.64886 2.78155 0.46215 -1.36985 0.26562 2.70607 -0.53584 -2.53573 1.49972 -1.74146 1.52830 0.49467 -2.51876 2.76619 -0.24724 0.96989 -1.17099 -0.90651 1.25197 -0.63956 2.72161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.011621 0.001379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.419214e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.8574800187 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253762402 0.000000 0.961789 0.000000 0.969731 1.568205 0.000000 4.773136 5.313945 4.262928 0.000000 3.237619 3.900128 3.861972 5.949600 0.000000 5.111683 6.062770 4.852584 4.309940 4.219506 0.000000 3.817547 4.768865 3.553562 4.701428 3.424151 1.858666 0.000000 4.326942 5.239887 4.075241 5.597751 3.830106 2.471095 0.964679 0.000000 3.765679 4.307126 3.333320 1.043402 5.068899 4.109856 4.182434 5.095059 0.000000 3.704770 4.353172 3.482116 1.716173 4.315315 3.524039 3.774395 4.732074 1.047188 0.000000 3.280433 4.227227 3.262373 4.855930 2.438280 2.313773 0.987527 1.567827 4.177592 3.628687 0.000000 3.269937 3.874682 2.650053 1.665435 4.901283 3.874104 3.601725 4.443309 0.992738 1.641350 3.699848 0.000000 2.653378 3.454960 3.119159 5.051191 0.963804 3.554671 2.714584 3.283693 4.174732 3.469359 1.760927 3.957408 0.000000 1.699635 2.469264 2.305925 4.946733 1.575768 4.165533 3.068446 3.620792 3.975664 3.466037 2.218088 3.668147 0.988610 0.000000 6.162579 6.719670 5.580839 1.449388 7.191053 4.820649 5.546278 6.383301 2.488460 3.001770 5.874799 2.933314 6.294627 6.287879 0.000000 6.898803 7.397508 6.365834 2.132383 7.882630 5.614314 6.443739 7.298835 3.149052 3.614630 6.724711 3.743469 7.019418 7.019544 0.962398 0.000000 5.680942 6.604854 5.443855 4.132322 4.687803 0.979316 2.795070 3.448767 4.093247 3.436934 3.120325 4.078744 4.052307 4.702788 4.472094 5.158861 0.000000 6.411747 7.344022 6.250514 5.040740 4.980252 1.563561 3.340175 3.826972 5.010992 4.287416 3.606026 5.028412 4.497158 5.267964 5.302649 5.921904 0.964281 0.000000 4.064848 4.803803 4.103469 3.023130 3.486436 3.005710 3.530830 4.464796 2.500368 1.455789 3.181901 2.912104 2.805054 3.183153 4.058642 4.601786 2.813194 3.453106 0.000000 3.484109 4.244951 3.698887 3.735265 2.515952 3.095904 3.202339 4.072321 3.015898 2.047899 2.612769 3.211777 1.875410 2.335913 4.890210 5.489813 3.151266 3.705442 0.976919 0.000000 4.672395 5.496495 4.618500 3.278062 3.787839 2.238229 3.215453 4.111178 2.977692 2.029447 3.048819 3.272141 3.125738 3.679953 4.051411 4.635805 1.881578 2.492661 0.976376 1.560067 0.000000 6.869523 7.671583 6.317611 3.279644 6.994453 3.315009 4.635061 5.290279 3.926990 3.884136 5.218281 4.022364 6.168706 6.498632 2.653579 3.226465 2.819856 3.420833 4.199004 4.944178 3.583962 0.000000 6.481970 7.339571 6.020532 3.483493 6.242962 2.434394 3.947342 4.601301 3.906474 3.632525 4.491659 3.967337 5.469131 5.906717 3.228956 3.861123 1.864206 2.452352 3.646944 4.309958 2.892212 0.974463 0.000000 7.748602 8.564776 7.171970 4.186492 7.784276 3.867923 5.255493 5.801091 4.872310 4.843914 5.916870 4.927581 6.983704 7.354245 3.386559 3.838091 3.366437 3.778014 5.092031 5.817309 4.405539 0.961614 1.567532 0.000000 2.845796 3.545808 1.988166 3.251609 4.721453 3.767618 2.790574 3.379119 2.680045 3.029075 3.066914 1.702499 3.797417 3.422070 4.261937 5.169299 4.340124 5.233237 3.869726 3.830072 4.043891 4.664879 4.489600 5.438435 0.000000 3.079271 3.924446 2.404429 3.659494 4.262239 2.974784 1.838601 2.415843 3.120722 3.179166 2.265017 2.255404 3.360288 3.198093 4.591476 5.528579 3.680038 4.506588 3.674111 3.549645 3.663905 4.442353 4.095579 5.167171 0.982503 0.000000 3.571799 4.156682 2.636125 3.689374 5.608047 4.333757 3.365937 3.782418 3.315336 3.826839 3.810163 2.333320 4.703426 4.310381 4.474626 5.386103 4.920912 5.806817 4.753563 4.772566 4.854943 4.864552 4.822862 5.538374 0.964391 1.570034 0.000000 6.472327 7.132336 5.889733 2.036240 7.164936 4.267733 5.231329 6.021975 2.966933 3.249549 5.660790 3.285622 6.281182 6.405877 0.987863 1.591801 3.843462 4.613138 4.044436 4.889395 3.799594 1.690241 2.365432 2.404532 4.390489 4.521442 4.591935 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1642,-1.4462,-.0939;3.7231,-2.2138,.0593;2.5062,-1.6732,-.7691;-1.5556,-1.8094,.5177;3.3522,1.4532,1.3344;-.3811,2.2161,-.4781;1.1605,1.5736,-1.2937;1.5679,2.0991,-1.9926;-.5202,-1.7401,.6265;-.2686,-.8897,1.1833;1.8206,1.5096,-.562;-.0953,-1.6416,-.2653;2.6502,.963,.8919;3.0148,.079,.641;-2.9797,-1.7783,.2503;-3.6328,-2.1664,.8411;-1.112,2.2843,.1701;-1.2086,3.2178,.3917;.0803,.3611,1.8415;1.0251,.5926,1.7517;-.418,1.1139,1.4696;-3.3375,.7194,-.5714;-2.6634,1.3817,-.3335;-4.0713,1.1771,-.9918;.7912,-1.1706,-1.6404;.8595,-.1927,-1.7061;.5326,-1.5021,-2.5083;-3.283,-.8809,-.0301; 0.9540871 0.5463814 0.4579077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662481342815 -688.662481343 1 6.864503135129e+02 -2.845191181990e+03 8.552462833556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.27D+00 1.86D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.08D-02 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-05 4.45D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.35D-08 1.53D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.35D-11 3.61D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.52D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.430 0.936 76.816 1.585 0.271 69.325 90.423 1.174 90.355 2.456 0.311 84.297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4143.800S Tue Aug 1 12:27:24 2023 -19.30747 -19.29268 -19.29094 -19.28306 -19.27794 -19.26541 -19.26507 -19.26417 -19.25414 -1.21515 -1.18609 -1.17718 -1.16978 -1.16586 -1.15781 -1.15119 -1.14736 -1.13865 -0.72077 -0.71188 -0.71052 -0.69969 -0.69736 -0.68996 -0.68501 -0.67867 -0.67588 -0.67116 -0.58654 -0.58353 -0.56363 -0.55948 -0.55102 -0.53591 -0.53353 -0.51731 -0.50955 -0.49172 -0.48682 -0.47840 -0.47667 -0.46573 -0.46273 -0.45718 -0.44843 -0.14090 -0.10533 -0.09896 -0.08941 -0.07427 -0.06437 -0.05761 -0.03744 -0.02180 -0.01872 -0.00939 -0.00254 0.00153 0.00516 0.01272 0.01586 0.01956 0.02808 0.02895 0.04486 0.04737 0.05957 0.06218 0.07225 0.07352 0.07843 0.08753 0.09035 0.09584 0.10470 0.11161 0.11746 0.11975 0.12242 0.12573 0.13571 0.13766 0.14279 0.14764 0.15193 0.15800 0.16599 0.17513 0.18860 0.19796 0.21461 0.22113 0.22988 0.23497 0.24986 0.28272 0.30641 0.31445 0.32256 0.33626 0.37482 0.38774 0.39306 0.40136 0.40581 0.40917 0.41267 0.43096 0.43626 0.44223 0.44717 0.45677 0.46961 0.48311 0.48677 0.49978 0.51586 0.52588 0.53910 0.75593 0.77359 0.79182 0.79648 0.82317 0.83495 0.85330 0.85539 0.86652 0.86942 0.87004 0.88599 0.89755 0.90530 0.91263 0.91532 0.92283 0.92883 0.93502 0.93841 0.94358 0.95037 0.95893 0.96836 0.98299 1.00193 1.00935 1.06238 1.08078 1.10697 1.12001 1.12592 1.14390 1.14812 1.16665 1.17629 1.17896 1.18930 1.19741 1.21083 1.23985 1.24434 1.25808 1.26290 1.28196 1.29817 1.32029 1.33692 1.34487 1.35531 1.37373 1.39173 1.40198 1.41372 1.42757 1.43909 1.44824 1.46786 1.47811 1.48460 1.51432 1.52465 1.56219 1.57090 1.57920 1.59677 1.63650 1.64982 1.66378 1.68293 1.71000 1.74511 1.78326 1.86862 1.88142 1.88512 1.88908 1.90247 1.91204 1.91695 2.01594 2.04995 2.06534 2.10438 2.10947 2.12046 2.16415 2.17128 2.19338 2.20851 2.21567 2.24763 2.26324 2.32708 2.33135 2.36419 2.38157 2.39343 2.40651 2.41638 2.47862 2.49380 2.50990 2.52994 2.55577 2.58926 2.61291 2.61729 2.64839 2.69251 2.70016 2.72498 2.91705 2.93324 2.93663 2.94916 2.95261 2.96031 2.98516 2.98619 3.00717 3.01527 3.02092 3.02598 3.03065 3.03894 3.08221 3.10293 3.13268 3.13890 3.14903 3.15289 3.16926 3.18368 3.19181 3.19275 3.22052 3.22971 3.48358 3.53955 3.55732 3.56467 3.57205 3.57648 3.59926 3.61331 3.61893 3.69499 3.72102 3.74730 3.75602 3.75813 3.76915 3.77267 3.78329 3.79049 3.81110 4.80536 4.81640 4.83283 4.85099 4.86829 4.87841 4.89116 4.91523 4.98038 5.17575 5.21382 5.24981 5.25877 5.27709 5.30286 5.32831 5.33346 5.49431 5.49672 5.51801 5.51897 5.52922 5.54209 5.54412 5.56733 5.61174 5.71821 49.72318 49.73863 49.74688 49.75223 49.76002 49.77526 49.78973 49.79182 49.81013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667512 0.340669 0.349703 0.525752 0.341682 0.354374 -0.664196 0.325032 -0.636413 0.487531 0.357783 0.412794 -0.729925 0.411427 -0.697053 0.321189 -0.671496 0.317578 -0.630218 0.358567 0.338838 -0.700752 0.386716 0.327830 -0.679931 0.350396 0.329798 0.439836 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.022861 0.018619 0.789663 0.023185 0.063972 0.000457 0.067187 0.013794 0.000263 1.00000 4.65798875e-01 9.92970606e-01 -1.03685777e+00 8.14303022e+01 9.36140420e-01 7.68156161e+01 1.58507093e+00 2.71282918e-01 6.93248042e+01 -3.6346 -1.7552 -0.0008 -0.0006 -0.0002 3.7979 22.7642 23.8787 45.6818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7619 23.8442 45.6815 60.6674 72.5811 81.1940 89.8075 99.9196 109.9477 112.3331 156.4141 168.7537 174.4175 185.7780 194.4818 211.0224 227.9286 253.9371 265.2290 273.7783 290.2200 294.8809 353.5954 366.2197 378.3956 386.8945 393.5365 407.7460 423.0152 469.9212 487.7077 500.1126 522.3354 538.2841 546.2424 568.1828 604.3623 659.0703 715.7560 725.5595 780.1146 804.6988 825.5270 837.4315 874.6010 883.8787 991.7485 1128.8680 1387.1404 1620.3842 1624.9847 1635.2123 1649.3429 1660.4666 1661.0465 1668.3227 1700.9833 1745.3644 1797.8244 2296.8282 2532.7971 3297.8214 3336.7337 3382.8370 3410.3991 3488.3998 3551.3175 3585.0347 3612.9701 3646.6934 3715.5109 3843.7706 3850.9379 3853.5315 3857.6546 3875.9374 3889.7062 3895.2783 6.8448 9.0920 4.9056 4.9369 5.7527 4.4837 5.8068 2.2189 3.0389 2.3650 1.3720 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3941,2.1091,1.3248;-2.6125,2.9505,1.7365;-2.025,2.2825,.445;2.0812,1.2834,-.115;-2.7816,-.8574,2.5623;-.4439,-2.1601,-.7;-1.9431,-1.0626,-.7513;-2.7219,-1.365,-1.2336;1.1991,1.4365,.4209;.9684,.5897,.9921;-2.2119,-.9648,.1939;.4448,1.5786,-.2087;-2.2094,-.4776,1.8861;-2.3871,.4944,1.8552;3.213,.9698,-.9643;4.1263,1.1009,-.6906;.4357,-2.4942,-.4285;.3535,-3.4479,-.3123;.5835,-.6354,1.6779;-.3428,-.6279,1.9883;.6658,-1.4144,1.0951;2.5163,-1.3832,-1.974;1.8399,-1.9027,-1.5026;2.8661,-1.925,-2.6874;-1.008,1.544,-1.0955;-1.3613,.6303,-1.1708;-1.0369,1.9393,-1.9747;3.1216,.0821,-1.3881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.8574800187 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253762402 0.000000 0.961789 0.000000 0.969731 1.568205 0.000000 4.773136 5.313945 4.262928 0.000000 3.237619 3.900128 3.861972 5.949600 0.000000 5.111683 6.062770 4.852584 4.309940 4.219506 0.000000 3.817547 4.768865 3.553562 4.701428 3.424151 1.858666 0.000000 4.326942 5.239887 4.075241 5.597751 3.830106 2.471095 0.964679 0.000000 3.765679 4.307126 3.333320 1.043402 5.068899 4.109856 4.182434 5.095059 0.000000 3.704770 4.353172 3.482116 1.716173 4.315315 3.524039 3.774395 4.732074 1.047188 0.000000 3.280433 4.227227 3.262373 4.855930 2.438280 2.313773 0.987527 1.567827 4.177592 3.628687 0.000000 3.269937 3.874682 2.650053 1.665435 4.901283 3.874104 3.601725 4.443309 0.992738 1.641350 3.699848 0.000000 2.653378 3.454960 3.119159 5.051191 0.963804 3.554671 2.714584 3.283693 4.174732 3.469359 1.760927 3.957408 0.000000 1.699635 2.469264 2.305925 4.946733 1.575768 4.165533 3.068446 3.620792 3.975664 3.466037 2.218088 3.668147 0.988610 0.000000 6.162579 6.719670 5.580839 1.449388 7.191053 4.820649 5.546278 6.383301 2.488460 3.001770 5.874799 2.933314 6.294627 6.287879 0.000000 6.898803 7.397508 6.365834 2.132383 7.882630 5.614314 6.443739 7.298835 3.149052 3.614630 6.724711 3.743469 7.019418 7.019544 0.962398 0.000000 5.680942 6.604854 5.443855 4.132322 4.687803 0.979316 2.795070 3.448767 4.093247 3.436934 3.120325 4.078744 4.052307 4.702788 4.472094 5.158861 0.000000 6.411747 7.344022 6.250514 5.040740 4.980252 1.563561 3.340175 3.826972 5.010992 4.287416 3.606026 5.028412 4.497158 5.267964 5.302649 5.921904 0.964281 0.000000 4.064848 4.803803 4.103469 3.023130 3.486436 3.005710 3.530830 4.464796 2.500368 1.455789 3.181901 2.912104 2.805054 3.183153 4.058642 4.601786 2.813194 3.453106 0.000000 3.484109 4.244951 3.698887 3.735265 2.515952 3.095904 3.202339 4.072321 3.015898 2.047899 2.612769 3.211777 1.875410 2.335913 4.890210 5.489813 3.151266 3.705442 0.976919 0.000000 4.672395 5.496495 4.618500 3.278062 3.787839 2.238229 3.215453 4.111178 2.977692 2.029447 3.048819 3.272141 3.125738 3.679953 4.051411 4.635805 1.881578 2.492661 0.976376 1.560067 0.000000 6.869523 7.671583 6.317611 3.279644 6.994453 3.315009 4.635061 5.290279 3.926990 3.884136 5.218281 4.022364 6.168706 6.498632 2.653579 3.226465 2.819856 3.420833 4.199004 4.944178 3.583962 0.000000 6.481970 7.339571 6.020532 3.483493 6.242962 2.434394 3.947342 4.601301 3.906474 3.632525 4.491659 3.967337 5.469131 5.906717 3.228956 3.861123 1.864206 2.452352 3.646944 4.309958 2.892212 0.974463 0.000000 7.748602 8.564776 7.171970 4.186492 7.784276 3.867923 5.255493 5.801091 4.872310 4.843914 5.916870 4.927581 6.983704 7.354245 3.386559 3.838091 3.366437 3.778014 5.092031 5.817309 4.405539 0.961614 1.567532 0.000000 2.845796 3.545808 1.988166 3.251609 4.721453 3.767618 2.790574 3.379119 2.680045 3.029075 3.066914 1.702499 3.797417 3.422070 4.261937 5.169299 4.340124 5.233237 3.869726 3.830072 4.043891 4.664879 4.489600 5.438435 0.000000 3.079271 3.924446 2.404429 3.659494 4.262239 2.974784 1.838601 2.415843 3.120722 3.179166 2.265017 2.255404 3.360288 3.198093 4.591476 5.528579 3.680038 4.506588 3.674111 3.549645 3.663905 4.442353 4.095579 5.167171 0.982503 0.000000 3.571799 4.156682 2.636125 3.689374 5.608047 4.333757 3.365937 3.782418 3.315336 3.826839 3.810163 2.333320 4.703426 4.310381 4.474626 5.386103 4.920912 5.806817 4.753563 4.772566 4.854943 4.864552 4.822862 5.538374 0.964391 1.570034 0.000000 6.472327 7.132336 5.889733 2.036240 7.164936 4.267733 5.231329 6.021975 2.966933 3.249549 5.660790 3.285622 6.281182 6.405877 0.987863 1.591801 3.843462 4.613138 4.044436 4.889395 3.799594 1.690241 2.365432 2.404532 4.390489 4.521442 4.591935 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1642,-1.4462,-.0939;3.7231,-2.2138,.0593;2.5062,-1.6732,-.7691;-1.5556,-1.8094,.5177;3.3522,1.4532,1.3344;-.3811,2.2161,-.4781;1.1605,1.5736,-1.2937;1.5679,2.0991,-1.9926;-.5202,-1.7401,.6265;-.2686,-.8897,1.1833;1.8206,1.5096,-.562;-.0953,-1.6416,-.2653;2.6502,.963,.8919;3.0148,.079,.641;-2.9797,-1.7783,.2503;-3.6328,-2.1664,.8411;-1.112,2.2843,.1701;-1.2086,3.2178,.3917;.0803,.3611,1.8415;1.0251,.5926,1.7517;-.418,1.1139,1.4696;-3.3375,.7194,-.5714;-2.6634,1.3817,-.3335;-4.0713,1.1771,-.9918;.7912,-1.1706,-1.6404;.8595,-.1927,-1.7061;.5326,-1.5021,-2.5083;-3.283,-.8809,-.0301; 0.9540871 0.5463814 0.4579077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662481342796 -688.662481343 1 6.864503031663e+02 -2.845191180113e+03 8.552462918250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54.700S Tue Aug 1 12:27:31 2023 -19.30747 -19.29268 -19.29094 -19.28306 -19.27794 -19.26541 -19.26507 -19.26417 -19.25414 -1.21515 -1.18609 -1.17718 -1.16978 -1.16586 -1.15781 -1.15119 -1.14736 -1.13865 -0.72077 -0.71188 -0.71052 -0.69969 -0.69736 -0.68996 -0.68501 -0.67867 -0.67588 -0.67116 -0.58654 -0.58353 -0.56363 -0.55948 -0.55102 -0.53591 -0.53353 -0.51731 -0.50955 -0.49172 -0.48682 -0.47840 -0.47667 -0.46573 -0.46273 -0.45718 -0.44843 -0.14090 -0.10533 -0.09896 -0.08941 -0.07427 -0.06437 -0.05761 -0.03744 -0.02180 -0.01872 -0.00939 -0.00254 0.00153 0.00516 0.01272 0.01586 0.01956 0.02808 0.02895 0.04486 0.04737 0.05957 0.06218 0.07225 0.07352 0.07843 0.08753 0.09035 0.09584 0.10470 0.11161 0.11746 0.11975 0.12242 0.12573 0.13571 0.13766 0.14279 0.14764 0.15193 0.15800 0.16599 0.17513 0.18860 0.19796 0.21461 0.22113 0.22988 0.23497 0.24986 0.28272 0.30641 0.31445 0.32256 0.33626 0.37482 0.38774 0.39306 0.40136 0.40581 0.40917 0.41267 0.43096 0.43626 0.44223 0.44717 0.45677 0.46961 0.48311 0.48677 0.49978 0.51586 0.52588 0.53910 0.75593 0.77359 0.79182 0.79648 0.82317 0.83495 0.85330 0.85539 0.86652 0.86942 0.87004 0.88599 0.89756 0.90530 0.91263 0.91532 0.92283 0.92883 0.93502 0.93841 0.94358 0.95037 0.95893 0.96836 0.98299 1.00193 1.00935 1.06238 1.08078 1.10697 1.12001 1.12592 1.14390 1.14812 1.16665 1.17629 1.17896 1.18930 1.19741 1.21083 1.23985 1.24434 1.25808 1.26290 1.28196 1.29817 1.32029 1.33692 1.34487 1.35531 1.37373 1.39173 1.40198 1.41372 1.42757 1.43909 1.44824 1.46786 1.47811 1.48460 1.51432 1.52465 1.56219 1.57090 1.57920 1.59677 1.63650 1.64982 1.66378 1.68293 1.71000 1.74511 1.78326 1.86862 1.88142 1.88512 1.88908 1.90247 1.91204 1.91695 2.01594 2.04995 2.06534 2.10438 2.10947 2.12046 2.16415 2.17128 2.19338 2.20851 2.21567 2.24763 2.26324 2.32708 2.33135 2.36419 2.38157 2.39343 2.40651 2.41638 2.47862 2.49380 2.50990 2.52994 2.55577 2.58926 2.61291 2.61729 2.64839 2.69251 2.70016 2.72498 2.91706 2.93324 2.93663 2.94916 2.95261 2.96031 2.98516 2.98619 3.00717 3.01527 3.02092 3.02598 3.03065 3.03894 3.08221 3.10293 3.13268 3.13890 3.14903 3.15289 3.16926 3.18368 3.19181 3.19275 3.22052 3.22971 3.48358 3.53955 3.55732 3.56467 3.57205 3.57648 3.59926 3.61331 3.61893 3.69499 3.72102 3.74730 3.75602 3.75813 3.76915 3.77267 3.78329 3.79049 3.81110 4.80536 4.81640 4.83283 4.85099 4.86829 4.87841 4.89116 4.91523 4.98038 5.17575 5.21382 5.24981 5.25877 5.27709 5.30286 5.32831 5.33346 5.49431 5.49672 5.51801 5.51897 5.52922 5.54209 5.54412 5.56733 5.61174 5.71821 49.72318 49.73863 49.74688 49.75223 49.76002 49.77526 49.78973 49.79182 49.81013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667512 0.340669 0.349703 0.525751 0.341682 0.354374 -0.664195 0.325032 -0.636413 0.487531 0.357782 0.412793 -0.729925 0.411427 -0.697052 0.321188 -0.671496 0.317579 -0.630218 0.358567 0.338838 -0.700752 0.386716 0.327830 -0.679931 0.350396 0.329798 0.439836 1.00000 1.1839 2.5239 -2.6354 3.8363 -15.1241 -29.8043 -47.8862 -1.4197 -0.8268 -0.4120 15.8141 1.1339 -16.9480 -1.4197 -0.8268 -0.4120 -20.6039 36.2356 -38.0799 5.9681 -6.1790 18.8065 12.5247 2.2143 -6.3041 17.5646 -956.1621 -595.2628 -377.1436 -30.4664 92.2578 -63.2535 0.6196 -15.2357 10.8587 -186.2982 -289.2979 -153.5095 -58.3194 -36.2381 28.8303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624813 RMSD=2.641e-09 Dipole=-1.0923513,-0.6852494,-0.7843689 Quadrupole=7.0646057,1.49932,-8.5639257,-2.2036317,-8.3658243,3.5850421 PG=C01 [X(H19O9)] 0 -2.3940541158 2.1091479643 1.3248278763 0 -2.6125050511 2.950497599 1.7364682359 0 -2.0249701803 2.2825280318 0.4450017868 0 2.0812048297 1.2833614617 -0.1149514915 0 -2.7816245479 -0.8574448407 2.5622816001 0 -0.4438793612 -2.1600783384 -0.6999758034 0 -1.9430815595 -1.0626257076 -0.751259523 0 -2.7219008606 -1.3649699025 -1.2335800905 0 1.1991003785 1.4364712567 0.4209000209 0 0.9683637874 0.5896812329 0.9921357382 0 -2.2118632875 -0.9647964489 0.1939365849 0 0.4448272565 1.5785767554 -0.2087081245 0 -2.2093949732 -0.4775999428 1.8861234542 0 -2.3871381169 0.4944097609 1.855234727 0 3.2129913619 0.9697881629 -0.964337415 0 4.1262853224 1.1009077513 -0.6906379532 0 0.4357374956 -2.494228473 -0.4285410422 0 0.3535146153 -3.4479385459 -0.3122883164 0 0.5834642672 -0.6354300963 1.67790308 0 -0.3428074423 -0.6278642525 1.9882808222 0 0.6658147771 -1.4144437788 1.0950938905 0 2.5162696191 -1.383199077 -1.9740472272 0 1.8399462878 -1.9027023298 -1.5025800485 0 2.8660851219 -1.9249721266 -2.687358046 0 -1.0080484347 1.5439992681 -1.095533924 0 -1.3612580164 0.6302764096 -1.1708041213 0 -1.0368887483 1.9392901085 -1.9747169921 0 3.1215709294 0.0821424332 -1.3881311062 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3941,2.1091,1.3248;-2.6125,2.9505,1.7365;-2.025,2.2825,.445;2.0812,1.2834,-.115;-2.7816,-.8574,2.5623;-.4439,-2.1601,-.7;-1.9431,-1.0626,-.7513;-2.7219,-1.365,-1.2336;1.1991,1.4365,.4209;.9684,.5897,.9921;-2.2119,-.9648,.1939;.4448,1.5786,-.2087;-2.2094,-.4776,1.8861;-2.3871,.4944,1.8552;3.213,.9698,-.9643;4.1263,1.1009,-.6906;.4357,-2.4942,-.4285;.3535,-3.4479,-.3123;.5835,-.6354,1.6779;-.3428,-.6279,1.9883;.6658,-1.4144,1.0951;2.5163,-1.3832,-1.974;1.8399,-1.9027,-1.5026;2.8661,-1.925,-2.6874;-1.008,1.544,-1.0955;-1.3613,.6303,-1.1708;-1.0369,1.9393,-1.9747;3.1216,.0821,-1.3881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.8574800187 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253762402 0.000000 0.961789 0.000000 0.969731 1.568205 0.000000 4.773136 5.313945 4.262928 0.000000 3.237619 3.900128 3.861972 5.949600 0.000000 5.111683 6.062770 4.852584 4.309940 4.219506 0.000000 3.817547 4.768865 3.553562 4.701428 3.424151 1.858666 0.000000 4.326942 5.239887 4.075241 5.597751 3.830106 2.471095 0.964679 0.000000 3.765679 4.307126 3.333320 1.043402 5.068899 4.109856 4.182434 5.095059 0.000000 3.704770 4.353172 3.482116 1.716173 4.315315 3.524039 3.774395 4.732074 1.047188 0.000000 3.280433 4.227227 3.262373 4.855930 2.438280 2.313773 0.987527 1.567827 4.177592 3.628687 0.000000 3.269937 3.874682 2.650053 1.665435 4.901283 3.874104 3.601725 4.443309 0.992738 1.641350 3.699848 0.000000 2.653378 3.454960 3.119159 5.051191 0.963804 3.554671 2.714584 3.283693 4.174732 3.469359 1.760927 3.957408 0.000000 1.699635 2.469264 2.305925 4.946733 1.575768 4.165533 3.068446 3.620792 3.975664 3.466037 2.218088 3.668147 0.988610 0.000000 6.162579 6.719670 5.580839 1.449388 7.191053 4.820649 5.546278 6.383301 2.488460 3.001770 5.874799 2.933314 6.294627 6.287879 0.000000 6.898803 7.397508 6.365834 2.132383 7.882630 5.614314 6.443739 7.298835 3.149052 3.614630 6.724711 3.743469 7.019418 7.019544 0.962398 0.000000 5.680942 6.604854 5.443855 4.132322 4.687803 0.979316 2.795070 3.448767 4.093247 3.436934 3.120325 4.078744 4.052307 4.702788 4.472094 5.158861 0.000000 6.411747 7.344022 6.250514 5.040740 4.980252 1.563561 3.340175 3.826972 5.010992 4.287416 3.606026 5.028412 4.497158 5.267964 5.302649 5.921904 0.964281 0.000000 4.064848 4.803803 4.103469 3.023130 3.486436 3.005710 3.530830 4.464796 2.500368 1.455789 3.181901 2.912104 2.805054 3.183153 4.058642 4.601786 2.813194 3.453106 0.000000 3.484109 4.244951 3.698887 3.735265 2.515952 3.095904 3.202339 4.072321 3.015898 2.047899 2.612769 3.211777 1.875410 2.335913 4.890210 5.489813 3.151266 3.705442 0.976919 0.000000 4.672395 5.496495 4.618500 3.278062 3.787839 2.238229 3.215453 4.111178 2.977692 2.029447 3.048819 3.272141 3.125738 3.679953 4.051411 4.635805 1.881578 2.492661 0.976376 1.560067 0.000000 6.869523 7.671583 6.317611 3.279644 6.994453 3.315009 4.635061 5.290279 3.926990 3.884136 5.218281 4.022364 6.168706 6.498632 2.653579 3.226465 2.819856 3.420833 4.199004 4.944178 3.583962 0.000000 6.481970 7.339571 6.020532 3.483493 6.242962 2.434394 3.947342 4.601301 3.906474 3.632525 4.491659 3.967337 5.469131 5.906717 3.228956 3.861123 1.864206 2.452352 3.646944 4.309958 2.892212 0.974463 0.000000 7.748602 8.564776 7.171970 4.186492 7.784276 3.867923 5.255493 5.801091 4.872310 4.843914 5.916870 4.927581 6.983704 7.354245 3.386559 3.838091 3.366437 3.778014 5.092031 5.817309 4.405539 0.961614 1.567532 0.000000 2.845796 3.545808 1.988166 3.251609 4.721453 3.767618 2.790574 3.379119 2.680045 3.029075 3.066914 1.702499 3.797417 3.422070 4.261937 5.169299 4.340124 5.233237 3.869726 3.830072 4.043891 4.664879 4.489600 5.438435 0.000000 3.079271 3.924446 2.404429 3.659494 4.262239 2.974784 1.838601 2.415843 3.120722 3.179166 2.265017 2.255404 3.360288 3.198093 4.591476 5.528579 3.680038 4.506588 3.674111 3.549645 3.663905 4.442353 4.095579 5.167171 0.982503 0.000000 3.571799 4.156682 2.636125 3.689374 5.608047 4.333757 3.365937 3.782418 3.315336 3.826839 3.810163 2.333320 4.703426 4.310381 4.474626 5.386103 4.920912 5.806817 4.753563 4.772566 4.854943 4.864552 4.822862 5.538374 0.964391 1.570034 0.000000 6.472327 7.132336 5.889733 2.036240 7.164936 4.267733 5.231329 6.021975 2.966933 3.249549 5.660790 3.285622 6.281182 6.405877 0.987863 1.591801 3.843462 4.613138 4.044436 4.889395 3.799594 1.690241 2.365432 2.404532 4.390489 4.521442 4.591935 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1642,-1.4462,-.0939;3.7231,-2.2138,.0593;2.5062,-1.6732,-.7691;-1.5556,-1.8094,.5177;3.3522,1.4532,1.3344;-.3811,2.2161,-.4781;1.1605,1.5736,-1.2937;1.5679,2.0991,-1.9926;-.5202,-1.7401,.6265;-.2686,-.8897,1.1833;1.8206,1.5096,-.562;-.0953,-1.6416,-.2653;2.6502,.963,.8919;3.0148,.079,.641;-2.9797,-1.7783,.2503;-3.6328,-2.1664,.8411;-1.112,2.2843,.1701;-1.2086,3.2178,.3917;.0803,.3611,1.8415;1.0251,.5926,1.7517;-.418,1.1139,1.4696;-3.3375,.7194,-.5714;-2.6634,1.3817,-.3335;-4.0713,1.1771,-.9918;.7912,-1.1706,-1.6404;.8595,-.1927,-1.7061;.5326,-1.5021,-2.5083;-3.283,-.8809,-.0301; 0.9540871 0.5463814 0.4579077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662481342796 -688.662481343 1 6.864503031663e+02 -2.845191180113e+03 8.552462918250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1344.500S Tue Aug 1 12:30:43 2023 -19.30747 -19.29268 -19.29094 -19.28306 -19.27794 -19.26541 -19.26507 -19.26417 -19.25414 -1.21515 -1.18609 -1.17718 -1.16978 -1.16586 -1.15781 -1.15119 -1.14736 -1.13865 -0.72077 -0.71188 -0.71052 -0.69969 -0.69736 -0.68996 -0.68501 -0.67867 -0.67588 -0.67116 -0.58654 -0.58353 -0.56363 -0.55948 -0.55102 -0.53591 -0.53353 -0.51731 -0.50955 -0.49172 -0.48682 -0.47840 -0.47667 -0.46573 -0.46273 -0.45718 -0.44843 -0.14090 -0.10533 -0.09896 -0.08941 -0.07427 -0.06437 -0.05761 -0.03744 -0.02180 -0.01872 -0.00939 -0.00254 0.00153 0.00516 0.01272 0.01586 0.01956 0.02808 0.02895 0.04486 0.04737 0.05957 0.06218 0.07225 0.07352 0.07843 0.08753 0.09035 0.09584 0.10470 0.11161 0.11746 0.11975 0.12242 0.12573 0.13571 0.13766 0.14279 0.14764 0.15193 0.15800 0.16599 0.17513 0.18860 0.19796 0.21461 0.22113 0.22988 0.23497 0.24986 0.28272 0.30641 0.31445 0.32256 0.33626 0.37482 0.38774 0.39306 0.40136 0.40581 0.40917 0.41267 0.43096 0.43626 0.44223 0.44717 0.45677 0.46961 0.48311 0.48677 0.49978 0.51586 0.52588 0.53910 0.75593 0.77359 0.79182 0.79648 0.82317 0.83495 0.85330 0.85539 0.86652 0.86942 0.87004 0.88599 0.89756 0.90530 0.91263 0.91532 0.92283 0.92883 0.93502 0.93841 0.94358 0.95037 0.95893 0.96836 0.98299 1.00193 1.00935 1.06238 1.08078 1.10697 1.12001 1.12592 1.14390 1.14812 1.16665 1.17629 1.17896 1.18930 1.19741 1.21083 1.23985 1.24434 1.25808 1.26290 1.28196 1.29817 1.32029 1.33692 1.34487 1.35531 1.37373 1.39173 1.40198 1.41372 1.42757 1.43909 1.44824 1.46786 1.47811 1.48460 1.51432 1.52465 1.56219 1.57090 1.57920 1.59677 1.63650 1.64982 1.66378 1.68293 1.71000 1.74511 1.78326 1.86862 1.88142 1.88512 1.88908 1.90247 1.91204 1.91695 2.01594 2.04995 2.06534 2.10438 2.10947 2.12046 2.16415 2.17128 2.19338 2.20851 2.21567 2.24763 2.26324 2.32708 2.33135 2.36419 2.38157 2.39343 2.40651 2.41638 2.47862 2.49380 2.50990 2.52994 2.55577 2.58926 2.61291 2.61729 2.64839 2.69251 2.70016 2.72498 2.91706 2.93324 2.93663 2.94916 2.95261 2.96031 2.98516 2.98619 3.00717 3.01527 3.02092 3.02598 3.03065 3.03894 3.08221 3.10293 3.13268 3.13890 3.14903 3.15289 3.16926 3.18368 3.19181 3.19275 3.22052 3.22971 3.48358 3.53955 3.55732 3.56467 3.57205 3.57648 3.59926 3.61331 3.61893 3.69499 3.72102 3.74730 3.75602 3.75813 3.76915 3.77267 3.78329 3.79049 3.81110 4.80536 4.81640 4.83283 4.85099 4.86829 4.87841 4.89116 4.91523 4.98038 5.17575 5.21382 5.24981 5.25877 5.27709 5.30286 5.32831 5.33346 5.49431 5.49672 5.51801 5.51897 5.52922 5.54209 5.54412 5.56733 5.61174 5.71821 49.72318 49.73863 49.74688 49.75223 49.76002 49.77526 49.78973 49.79182 49.81013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667512 0.340669 0.349703 0.525751 0.341682 0.354374 -0.664195 0.325032 -0.636413 0.487531 0.357782 0.412793 -0.729925 0.411427 -0.697052 0.321188 -0.671496 0.317579 -0.630218 0.358567 0.338838 -0.700752 0.386716 0.327830 -0.679931 0.350396 0.329798 0.439836 1.00000 1.1839 2.5239 -2.6354 3.8363 -15.1241 -29.8043 -47.8862 -1.4197 -0.8268 -0.4120 15.8141 1.1339 -16.9480 -1.4197 -0.8268 -0.4120 -20.6039 36.2356 -38.0799 5.9681 -6.1790 18.8065 12.5247 2.2143 -6.3041 17.5646 -956.1621 -595.2628 -377.1436 -30.4664 92.2578 -63.2535 0.6196 -15.2357 10.8587 -186.2982 -289.2979 -153.5095 -58.3194 -36.2381 28.8303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624813 RMSD=2.641e-09 Dipole=-1.0923513,-0.6852494,-0.7843689 Quadrupole=7.0646057,1.49932,-8.5639257,-2.2036317,-8.3658243,3.5850421 PG=C01 [X(H19O9)] 0 -2.3940541158 2.1091479643 1.3248278763 0 -2.6125050511 2.950497599 1.7364682359 0 -2.0249701803 2.2825280318 0.4450017868 0 2.0812048297 1.2833614617 -0.1149514915 0 -2.7816245479 -0.8574448407 2.5622816001 0 -0.4438793612 -2.1600783384 -0.6999758034 0 -1.9430815595 -1.0626257076 -0.751259523 0 -2.7219008606 -1.3649699025 -1.2335800905 0 1.1991003785 1.4364712567 0.4209000209 0 0.9683637874 0.5896812329 0.9921357382 0 -2.2118632875 -0.9647964489 0.1939365849 0 0.4448272565 1.5785767554 -0.2087081245 0 -2.2093949732 -0.4775999428 1.8861234542 0 -2.3871381169 0.4944097609 1.855234727 0 3.2129913619 0.9697881629 -0.964337415 0 4.1262853224 1.1009077513 -0.6906379532 0 0.4357374956 -2.494228473 -0.4285410422 0 0.3535146153 -3.4479385459 -0.3122883164 0 0.5834642672 -0.6354300963 1.67790308 0 -0.3428074423 -0.6278642525 1.9882808222 0 0.6658147771 -1.4144437788 1.0950938905 0 2.5162696191 -1.383199077 -1.9740472272 0 1.8399462878 -1.9027023298 -1.5025800485 0 2.8660851219 -1.9249721266 -2.687358046 0 -1.0080484347 1.5439992681 -1.095533924 0 -1.3612580164 0.6302764096 -1.1708041213 0 -1.0368887483 1.9392901085 -1.9747169921 0 3.1215709294 0.0821424332 -1.3881311062 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3941,2.1091,1.3248;-2.6125,2.9505,1.7365;-2.025,2.2825,.445;2.0812,1.2834,-.115;-2.7816,-.8574,2.5623;-.4439,-2.1601,-.7;-1.9431,-1.0626,-.7513;-2.7219,-1.365,-1.2336;1.1991,1.4365,.4209;.9684,.5897,.9921;-2.2119,-.9648,.1939;.4448,1.5786,-.2087;-2.2094,-.4776,1.8861;-2.3871,.4944,1.8552;3.213,.9698,-.9643;4.1263,1.1009,-.6906;.4357,-2.4942,-.4285;.3535,-3.4479,-.3123;.5835,-.6354,1.6779;-.3428,-.6279,1.9883;.6658,-1.4144,1.0951;2.5163,-1.3832,-1.974;1.8399,-1.9027,-1.5026;2.8661,-1.925,-2.6874;-1.008,1.544,-1.0955;-1.3613,.6303,-1.1708;-1.0369,1.9393,-1.9747;3.1216,.0821,-1.3881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 614.8574800187 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253762402 0.000000 0.961789 0.000000 0.969731 1.568205 0.000000 4.773136 5.313945 4.262928 0.000000 3.237619 3.900128 3.861972 5.949600 0.000000 5.111683 6.062770 4.852584 4.309940 4.219506 0.000000 3.817547 4.768865 3.553562 4.701428 3.424151 1.858666 0.000000 4.326942 5.239887 4.075241 5.597751 3.830106 2.471095 0.964679 0.000000 3.765679 4.307126 3.333320 1.043402 5.068899 4.109856 4.182434 5.095059 0.000000 3.704770 4.353172 3.482116 1.716173 4.315315 3.524039 3.774395 4.732074 1.047188 0.000000 3.280433 4.227227 3.262373 4.855930 2.438280 2.313773 0.987527 1.567827 4.177592 3.628687 0.000000 3.269937 3.874682 2.650053 1.665435 4.901283 3.874104 3.601725 4.443309 0.992738 1.641350 3.699848 0.000000 2.653378 3.454960 3.119159 5.051191 0.963804 3.554671 2.714584 3.283693 4.174732 3.469359 1.760927 3.957408 0.000000 1.699635 2.469264 2.305925 4.946733 1.575768 4.165533 3.068446 3.620792 3.975664 3.466037 2.218088 3.668147 0.988610 0.000000 6.162579 6.719670 5.580839 1.449388 7.191053 4.820649 5.546278 6.383301 2.488460 3.001770 5.874799 2.933314 6.294627 6.287879 0.000000 6.898803 7.397508 6.365834 2.132383 7.882630 5.614314 6.443739 7.298835 3.149052 3.614630 6.724711 3.743469 7.019418 7.019544 0.962398 0.000000 5.680942 6.604854 5.443855 4.132322 4.687803 0.979316 2.795070 3.448767 4.093247 3.436934 3.120325 4.078744 4.052307 4.702788 4.472094 5.158861 0.000000 6.411747 7.344022 6.250514 5.040740 4.980252 1.563561 3.340175 3.826972 5.010992 4.287416 3.606026 5.028412 4.497158 5.267964 5.302649 5.921904 0.964281 0.000000 4.064848 4.803803 4.103469 3.023130 3.486436 3.005710 3.530830 4.464796 2.500368 1.455789 3.181901 2.912104 2.805054 3.183153 4.058642 4.601786 2.813194 3.453106 0.000000 3.484109 4.244951 3.698887 3.735265 2.515952 3.095904 3.202339 4.072321 3.015898 2.047899 2.612769 3.211777 1.875410 2.335913 4.890210 5.489813 3.151266 3.705442 0.976919 0.000000 4.672395 5.496495 4.618500 3.278062 3.787839 2.238229 3.215453 4.111178 2.977692 2.029447 3.048819 3.272141 3.125738 3.679953 4.051411 4.635805 1.881578 2.492661 0.976376 1.560067 0.000000 6.869523 7.671583 6.317611 3.279644 6.994453 3.315009 4.635061 5.290279 3.926990 3.884136 5.218281 4.022364 6.168706 6.498632 2.653579 3.226465 2.819856 3.420833 4.199004 4.944178 3.583962 0.000000 6.481970 7.339571 6.020532 3.483493 6.242962 2.434394 3.947342 4.601301 3.906474 3.632525 4.491659 3.967337 5.469131 5.906717 3.228956 3.861123 1.864206 2.452352 3.646944 4.309958 2.892212 0.974463 0.000000 7.748602 8.564776 7.171970 4.186492 7.784276 3.867923 5.255493 5.801091 4.872310 4.843914 5.916870 4.927581 6.983704 7.354245 3.386559 3.838091 3.366437 3.778014 5.092031 5.817309 4.405539 0.961614 1.567532 0.000000 2.845796 3.545808 1.988166 3.251609 4.721453 3.767618 2.790574 3.379119 2.680045 3.029075 3.066914 1.702499 3.797417 3.422070 4.261937 5.169299 4.340124 5.233237 3.869726 3.830072 4.043891 4.664879 4.489600 5.438435 0.000000 3.079271 3.924446 2.404429 3.659494 4.262239 2.974784 1.838601 2.415843 3.120722 3.179166 2.265017 2.255404 3.360288 3.198093 4.591476 5.528579 3.680038 4.506588 3.674111 3.549645 3.663905 4.442353 4.095579 5.167171 0.982503 0.000000 3.571799 4.156682 2.636125 3.689374 5.608047 4.333757 3.365937 3.782418 3.315336 3.826839 3.810163 2.333320 4.703426 4.310381 4.474626 5.386103 4.920912 5.806817 4.753563 4.772566 4.854943 4.864552 4.822862 5.538374 0.964391 1.570034 0.000000 6.472327 7.132336 5.889733 2.036240 7.164936 4.267733 5.231329 6.021975 2.966933 3.249549 5.660790 3.285622 6.281182 6.405877 0.987863 1.591801 3.843462 4.613138 4.044436 4.889395 3.799594 1.690241 2.365432 2.404532 4.390489 4.521442 4.591935 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1642,-1.4462,-.0939;3.7231,-2.2138,.0593;2.5062,-1.6732,-.7691;-1.5556,-1.8094,.5177;3.3522,1.4532,1.3344;-.3811,2.2161,-.4781;1.1605,1.5736,-1.2937;1.5679,2.0991,-1.9926;-.5202,-1.7401,.6265;-.2686,-.8897,1.1833;1.8206,1.5096,-.562;-.0953,-1.6416,-.2653;2.6502,.963,.8919;3.0148,.079,.641;-2.9797,-1.7783,.2503;-3.6328,-2.1664,.8411;-1.112,2.2843,.1701;-1.2086,3.2178,.3917;.0803,.3611,1.8415;1.0251,.5926,1.7517;-.418,1.1139,1.4696;-3.3375,.7194,-.5714;-2.6634,1.3817,-.3335;-4.0713,1.1771,-.9918;.7912,-1.1706,-1.6404;.8595,-.1927,-1.7061;.5326,-1.5021,-2.5083;-3.283,-.8809,-.0301; 0.9540871 0.5463814 0.4579077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.66D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670413401713 -688.688863727246 -0.018450325533 -688.688952061425 -0.000088334179 -688.688993469202 -0.000041407776 -688.689003899396 -0.000010430194 -688.689004010220 -0.000000110824 -688.689004057968 -0.000000047748 -688.689004059074 -0.000000001105 -688.689004059177 -0.000000000104 -688.689004059 9 6.863806665376e+02 -2.845222755334e+03 8.553209809585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1308.400S Tue Aug 1 12:33:26 2023 -19.30776 -19.29184 -19.28941 -19.28187 -19.27716 -19.26607 -19.26567 -19.26404 -19.25389 -1.21443 -1.18418 -1.17551 -1.16799 -1.16428 -1.15724 -1.15030 -1.14621 -1.13751 -0.71988 -0.71113 -0.70879 -0.69786 -0.69562 -0.68820 -0.68450 -0.67754 -0.67495 -0.66996 -0.58630 -0.58320 -0.56326 -0.55912 -0.55070 -0.53619 -0.53411 -0.51724 -0.51017 -0.49113 -0.48626 -0.47815 -0.47612 -0.46705 -0.46398 -0.45799 -0.44922 -0.14122 -0.10604 -0.10000 -0.09045 -0.07508 -0.06504 -0.05866 -0.03846 -0.02204 -0.01970 -0.00941 -0.00347 0.00087 0.00457 0.01198 0.01412 0.01836 0.02667 0.02760 0.04250 0.04519 0.05719 0.05980 0.06914 0.07021 0.07528 0.08407 0.08700 0.09258 0.09954 0.10786 0.11516 0.11850 0.11947 0.12214 0.13121 0.13410 0.14036 0.14349 0.14824 0.15365 0.15857 0.17144 0.18420 0.19310 0.20414 0.21583 0.22107 0.22798 0.23916 0.26908 0.28706 0.30023 0.30392 0.31900 0.33924 0.35259 0.36179 0.36685 0.37015 0.37949 0.38358 0.38745 0.39021 0.40276 0.41230 0.41656 0.42498 0.43237 0.43634 0.43862 0.45298 0.46025 0.47900 0.48256 0.48837 0.49577 0.50064 0.51939 0.53664 0.54769 0.56091 0.56318 0.58717 0.59694 0.60419 0.61236 0.62892 0.63947 0.64405 0.65753 0.67355 0.67640 0.68465 0.69243 0.69822 0.71416 0.71566 0.72761 0.73135 0.73795 0.74576 0.75550 0.76081 0.76800 0.77083 0.77551 0.78135 0.79157 0.79601 0.80082 0.81538 0.82624 0.83553 0.84021 0.84891 0.85195 0.86984 0.87743 0.87891 0.88214 0.89903 0.90432 0.91041 0.92486 0.93144 0.94220 0.94572 0.95037 0.97025 0.97566 0.98018 0.98798 0.99150 0.99948 1.00915 1.02097 1.02815 1.04121 1.04436 1.04720 1.06214 1.07290 1.08766 1.09308 1.10441 1.10737 1.11023 1.13481 1.14050 1.14916 1.15171 1.15622 1.17358 1.17696 1.18822 1.19409 1.20336 1.21105 1.22413 1.22905 1.24505 1.26234 1.27001 1.28639 1.29896 1.31083 1.32821 1.34755 1.35422 1.36798 1.38287 1.38975 1.39630 1.39987 1.41637 1.42724 1.44290 1.45382 1.46709 1.48285 1.50353 1.51857 1.53270 1.54022 1.55347 1.57351 1.58663 1.59878 1.60950 1.62239 1.64335 1.68913 1.69587 1.73871 1.75742 1.77222 1.80598 1.86548 1.87825 1.90125 1.93736 1.96753 1.99244 2.02402 2.02848 2.06838 2.09666 2.12089 2.15544 2.15824 2.18673 2.55509 2.56385 2.58370 2.59915 2.61431 2.62810 2.63174 2.64466 2.67143 2.67751 2.69306 2.70955 2.74416 2.78304 2.79054 2.81480 2.85596 2.87852 2.89675 2.96141 2.96569 2.99201 3.00708 3.02064 3.03206 3.04739 3.07879 3.08929 3.10052 3.12312 3.12556 3.13650 3.14515 3.14689 3.16488 3.17897 3.19706 3.21003 3.22098 3.22572 3.23658 3.24724 3.25110 3.26329 3.27157 3.27769 3.29460 3.30238 3.30562 3.32037 3.33207 3.33451 3.33521 3.35245 3.36180 3.37301 3.38221 3.38360 3.40541 3.41147 3.41570 3.43931 3.45315 3.48782 3.62726 3.64132 3.65050 3.68651 3.69246 3.70015 3.72341 3.77856 3.80502 3.84357 3.84530 3.86066 3.87465 3.87823 3.88735 3.91022 3.92155 3.94628 3.96020 3.97540 3.98601 4.00022 4.01144 4.02119 4.02718 4.04786 4.08046 4.13939 4.17141 4.20255 4.21329 4.22928 4.24071 4.24601 4.26130 4.27355 4.29783 4.30575 4.45366 4.47413 4.48965 4.49171 4.50392 4.52099 4.52346 4.54564 4.57896 4.65847 4.67040 4.67931 4.69451 4.69931 4.71063 4.72818 4.75623 4.77931 4.78675 4.87555 4.89463 4.91850 4.93977 4.95545 4.98246 5.00967 5.02865 5.03252 5.04260 5.05161 5.06135 5.06340 5.07033 5.08227 5.09290 5.10591 5.10948 5.12071 5.12727 5.12928 5.14541 5.16326 5.17424 5.18867 5.19281 5.19729 5.22195 5.22423 5.24162 5.24608 5.25824 5.27322 5.28494 5.30116 5.31816 5.33165 5.33582 5.34031 5.34569 5.36496 5.37593 5.38611 5.40894 5.41755 5.42127 5.42741 5.43025 5.44311 5.45274 5.45499 5.46010 5.47423 5.48683 5.52077 5.53429 5.54760 5.58617 5.59994 5.61406 5.61872 5.62677 5.64439 5.65355 5.66610 5.67771 5.68294 5.70301 5.71106 5.71948 5.77429 6.53911 6.65371 6.78868 6.81470 6.82913 6.83417 6.83735 6.85252 6.85878 6.86723 6.87562 6.89088 6.90346 6.91204 6.92826 6.93516 6.96093 6.96715 7.02985 14.19956 14.21110 14.21489 14.22019 14.22439 14.22633 14.23292 14.24091 14.24725 14.25762 14.26329 14.27737 14.27958 14.28555 14.29282 14.29851 14.30643 14.30902 14.32104 14.32198 14.32795 14.34070 14.34479 14.35921 14.38814 14.40048 14.40104 14.53081 14.53407 14.53422 14.54085 14.55449 14.55706 14.57958 14.58145 14.67661 14.77828 14.89149 14.89416 14.90181 14.90412 14.90944 14.92721 14.95798 14.96244 49.83602 49.85463 49.86223 49.87807 49.89297 49.90123 49.92022 49.92253 49.95059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.565213 0.265815 0.312126 0.589906 0.288916 0.385130 -0.672651 0.286702 -0.768258 0.592012 0.397611 0.444993 -0.680117 0.415139 -0.668200 0.256517 -0.653595 0.273131 -0.651000 0.341774 0.338203 -0.621903 0.382079 0.252930 -0.649008 0.376977 0.289836 0.440145 1.00000 1.1126 2.2902 -2.4732 3.5496 -15.4426 -29.8060 -47.4406 -1.0847 -0.6603 -0.3716 15.4538 1.0904 -16.5442 -1.0847 -0.6603 -0.3716 -19.8190 34.1310 -36.4698 5.1054 -6.9199 18.5062 12.1154 2.0198 -5.8501 16.9058 -961.7444 -595.2681 -373.8329 -27.1441 92.7391 -58.9781 0.8295 -15.1194 10.4160 -188.3003 -289.2250 -152.9141 -56.6415 -35.5260 28.8172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6890041 RMSD=6.377e-09 Dipole=-1.0172158,-0.6133371,-0.7344103 Quadrupole=6.9307583,1.3536373,-8.2843956,-1.9652854,-8.2621071,3.4020624 PG=C01 [X(H19O9)] 0 -2.3940541158 2.1091479643 1.3248278763 0 -2.6125050511 2.950497599 1.7364682359 0 -2.0249701803 2.2825280318 0.4450017868 0 2.0812048297 1.2833614617 -0.1149514915 0 -2.7816245479 -0.8574448407 2.5622816001 0 -0.4438793612 -2.1600783384 -0.6999758034 0 -1.9430815595 -1.0626257076 -0.751259523 0 -2.7219008606 -1.3649699025 -1.2335800905 0 1.1991003785 1.4364712567 0.4209000209 0 0.9683637874 0.5896812329 0.9921357382 0 -2.2118632875 -0.9647964489 0.1939365849 0 0.4448272565 1.5785767554 -0.2087081245 0 -2.2093949732 -0.4775999428 1.8861234542 0 -2.3871381169 0.4944097609 1.855234727 0 3.2129913619 0.9697881629 -0.964337415 0 4.1262853224 1.1009077513 -0.6906379532 0 0.4357374956 -2.494228473 -0.4285410422 0 0.3535146153 -3.4479385459 -0.3122883164 0 0.5834642672 -0.6354300963 1.67790308 0 -0.3428074423 -0.6278642525 1.9882808222 0 0.6658147771 -1.4144437788 1.0950938905 0 2.5162696191 -1.383199077 -1.9740472272 0 1.8399462878 -1.9027023298 -1.5025800485 0 2.8660851219 -1.9249721266 -2.687358046 0 -1.0080484347 1.5439992681 -1.095533924 0 -1.3612580164 0.6302764096 -1.1708041213 0 -1.0368887483 1.9392901085 -1.9747169921 0 3.1215709294 0.0821424332 -1.3881311062